longtext: 8tqg-pdb

content
HEADER    BIOSYNTHETIC PROTEIN                    07-AUG-23   8TQG
TITLE     CRYSTAL STRUCTURE OF MTB PKS13 THIOESTERASE DOMAIN IN COMPLEX WITH
TITLE    2 INHIBITOR X20419
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: POLYKETIDE SYNTHASE PKS13;
COMPND   3 CHAIN: A;
COMPND   4 SYNONYM: TERMINATION POLYKETIDE SYNTHASE;
COMPND   5 EC: 2.3.1.-;
COMPND   6 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS;
SOURCE   3 ORGANISM_TAXID: 1773;
SOURCE   4 GENE: PKS13, RV3800C;
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS    POLYKETIDE SYNTHASE, THIOESTERASE, BIOSYNTHETIC PROTEIN
EXPDTA    X-RAY DIFFRACTION
AUTHOR    I.V.KRIEGER,J.C.SACCHETTINI
REVDAT   1   24-APR-24 8TQG    0
JRNL        AUTH   I.V.KRIEGER,S.YALAMANCHILI,P.DICKSON,C.A.ENGELHART,
JRNL        AUTH 2 M.D.ZIMMERMAN,J.WOOD,E.CLARY,J.NGUYEN,N.THORNTON,
JRNL        AUTH 3 P.A.CENTRELLA,B.CHAN,J.W.CUOZZO,M.GENGENBACHER,M.A.GUIE,
JRNL        AUTH 4 J.P.GUILINGER,C.BIENSTOCK,H.HARTL,C.D.HUPP,R.JETSON,T.SATOH,
JRNL        AUTH 5 J.T.S.YEOMAN,Y.ZHANG,V.DARTOIS,D.SCHNAPPINGER,A.D.KEEFE,
JRNL        AUTH 6 J.C.SACCHETTINI
JRNL        TITL   INHIBITORS OF THE THIOESTERASE ACTIVITY OF MYCOBACTERIUM
JRNL        TITL 2 TUBERCULOSIS PKS13 DISCOVERED USING DNA-ENCODED CHEMICAL
JRNL        TITL 3 LIBRARY SCREENING.
JRNL        REF    ACS INFECT DIS.                            2024
JRNL        REFN                   ESSN 2373-8227
JRNL        PMID   38577994
JRNL        DOI    10.1021/ACSINFECDIS.3C00592
REMARK   2
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : PHENIX 1.20.1_4487
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK   3
REMARK   3    REFINEMENT TARGET : GEOSTD + MONOMER LIBRARY + CDL V1.2
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 59.29
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.4
REMARK   3   NUMBER OF REFLECTIONS             : 15293
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.246
REMARK   3   R VALUE            (WORKING SET) : 0.242
REMARK   3   FREE R VALUE                     : 0.313
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.200
REMARK   3   FREE R VALUE TEST SET COUNT      : 796
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE
REMARK   3     1 59.2900 -  4.0000    0.99     2582   161  0.1906 0.2612
REMARK   3     2  4.0000 -  3.1700    0.98     2428   125  0.2454 0.3198
REMARK   3     3  3.1700 -  2.7700    0.99     2388   144  0.2831 0.3878
REMARK   3     4  2.7700 -  2.5200    0.97     2378   114  0.3073 0.3959
REMARK   3     5  2.5200 -  2.3400    0.99     2369   130  0.3360 0.4207
REMARK   3     6  2.3400 -  2.2000    0.98     2352   122  0.3916 0.4437
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL
REMARK   3   SOLVENT RADIUS     : 1.10
REMARK   3   SHRINKAGE RADIUS   : 0.90
REMARK   3   K_SOL              : NULL
REMARK   3   B_SOL              : NULL
REMARK   3
REMARK   3  ERROR ESTIMATES.
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.391
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 39.364
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 49.04
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 62.93
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : NULL
REMARK   3    B22 (A**2) : NULL
REMARK   3    B33 (A**2) : NULL
REMARK   3    B12 (A**2) : NULL
REMARK   3    B13 (A**2) : NULL
REMARK   3    B23 (A**2) : NULL
REMARK   3
REMARK   3  TWINNING INFORMATION.
REMARK   3   FRACTION: NULL
REMARK   3   OPERATOR: NULL
REMARK   3
REMARK   3  DEVIATIONS FROM IDEAL VALUES.
REMARK   3                 RMSD          COUNT
REMARK   3   BOND      :  0.008           2287
REMARK   3   ANGLE     :  1.008           3110
REMARK   3   CHIRALITY :  0.060            324
REMARK   3   PLANARITY :  0.012            412
REMARK   3   DIHEDRAL  :  9.285            331
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  NCS DETAILS
REMARK   3   NUMBER OF NCS GROUPS : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 8TQG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-AUG-23.
REMARK 100 THE DEPOSITION ID IS D_1000276391.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 28-SEP-21
REMARK 200  TEMPERATURE           (KELVIN) : 100
REMARK 200  PH                             : 8.5
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : APS
REMARK 200  BEAMLINE                       : 23-ID-B
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.03317
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : PIXEL
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15367
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200
REMARK 200  RESOLUTION RANGE LOW       (A) : 66.630
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0
REMARK 200  DATA REDUNDANCY                : 6.200
REMARK 200  R MERGE                    (I) : 0.11300
REMARK 200  R SYM                      (I) : NULL
REMARK 200   FOR THE DATA SET  : 8.9000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.27
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL
REMARK 200  R MERGE FOR SHELL          (I) : 2.24000
REMARK 200  R SYM FOR SHELL            (I) : NULL
REMARK 200   FOR SHELL         : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREP
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 45.79
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRIS-HCL, 2.0-1.8 M AMMONIUM
REMARK 280  SULFATE, 2%-5% V/V PPG P400, PH 8.5, VAPOR DIFFUSION, HANGING
REMARK 280  DROP, TEMPERATURE 290K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   -X,-Y,Z+1/2
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4
REMARK 290       7555   Y,X,-Z
REMARK 290       8555   -Y,-X,-Z+1/2
REMARK 290
REMARK 290     WHERE NNN -> OPERATOR NUMBER
REMARK 290           MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       64.97650
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       33.31300
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       33.31300
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       32.48825
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       33.31300
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       33.31300
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       97.46475
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       33.31300
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       33.31300
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       32.48825
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       33.31300
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       33.31300
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       97.46475
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       64.97650
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465   M RES C SSSEQI
REMARK 465     SER A  1448
REMARK 465     ASN A  1449
REMARK 465     ALA A  1450
REMARK 465     SER A  1728
REMARK 465     GLU A  1729
REMARK 465     VAL A  1730
REMARK 465     GLY A  1731
REMARK 465     LYS A  1732
REMARK 465     GLN A  1733
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500  M RES CSSEQI        PSI       PHI
REMARK 500    PRO A1492      155.74    -43.69
REMARK 500    ALA A1493      -83.85    -55.77
REMARK 500    ASP A1494       43.41    -79.21
REMARK 500    SER A1533     -140.36     62.53
REMARK 500    PHE A1590       34.33    -90.65
REMARK 500    ASN A1591     -133.63     49.18
REMARK 500    VAL A1592       70.42     55.59
REMARK 500    PRO A1595     -155.32    -69.76
REMARK 500    ILE A1695       -5.13   -143.54
REMARK 500    ALA A1718      -43.49    173.99
REMARK 500    ASP A1725        6.14    -59.45
REMARK 500
REMARK 500 REMARK: NULL
DBREF  8TQG A 1451  1733  UNP    I6X8D2   PKS13_MYCTU   1451   1733
SEQADV 8TQG SER A 1448  UNP  I6X8D2              EXPRESSION TAG
SEQADV 8TQG ASN A 1449  UNP  I6X8D2              EXPRESSION TAG
SEQADV 8TQG ALA A 1450  UNP  I6X8D2              EXPRESSION TAG
SEQRES   1 A  286  SER ASN ALA GLN ILE ASP GLY PHE VAL ARG THR LEU ARG
SEQRES   2 A  286  ALA ARG PRO GLU ALA GLY GLY LYS VAL PRO VAL PHE VAL
SEQRES   3 A  286  PHE HIS PRO ALA GLY GLY SER THR VAL VAL TYR GLU PRO
SEQRES   4 A  286  LEU LEU GLY ARG LEU PRO ALA ASP THR PRO MET TYR GLY
SEQRES   5 A  286  PHE GLU ARG VAL GLU GLY SER ILE GLU GLU ARG ALA GLN
SEQRES   6 A  286  GLN TYR VAL PRO LYS LEU ILE GLU MET GLN GLY ASP GLY
SEQRES   7 A  286  PRO TYR VAL LEU VAL GLY TRP SER LEU GLY GLY VAL LEU
SEQRES   8 A  286  ALA TYR ALA CYS ALA ILE GLY LEU ARG ARG LEU GLY LYS
SEQRES   9 A  286  ASP VAL ARG PHE VAL GLY LEU ILE ASP ALA VAL ARG ALA
SEQRES  10 A  286  GLY GLU GLU ILE PRO GLN THR LYS GLU GLU ILE ARG LYS
SEQRES  11 A  286  ARG TRP ASP ARG TYR ALA ALA PHE ALA GLU LYS THR PHE
SEQRES  12 A  286  ASN VAL THR ILE PRO ALA ILE PRO TYR GLU GLN LEU GLU
SEQRES  13 A  286  GLU LEU ASP ASP GLU GLY GLN VAL ARG PHE VAL LEU ASP
SEQRES  14 A  286  ALA VAL SER GLN SER GLY VAL GLN ILE PRO ALA GLY ILE
SEQRES  15 A  286  ILE GLU HIS GLN ARG THR SER TYR LEU ASP ASN ARG ALA
SEQRES  16 A  286  ILE ASP THR ALA GLN ILE GLN PRO TYR ASP GLY HIS VAL
SEQRES  17 A  286  THR LEU TYR MET ALA ASP ARG TYR HIS ASP ASP ALA ILE
SEQRES  18 A  286  MET PHE GLU PRO ARG TYR ALA VAL ARG GLN PRO ASP GLY
SEQRES  19 A  286  GLY TRP GLY GLU TYR VAL SER ASP LEU GLU VAL VAL PRO
SEQRES  20 A  286  ILE GLY GLY GLU HIS ILE GLN ALA ILE ASP GLU PRO ILE
SEQRES  21 A  286  ILE ALA LYS VAL GLY GLU HIS MET SER ARG ALA LEU GLY
SEQRES  22 A  286  GLN ILE GLU ALA ASP ARG THR SER GLU VAL GLY LYS GLN
HET    JR0  A1801      46
HET    SO4  A1802       5
HET    SO4  A1803       5
HETNAM     JR0 N-BENZYL-2-{4-[4-(4,5-DIMETHOXY-1H-INDOLE-2-CARBONYL)
HETNAM   2 JR0  PIPERAZINE-1-CARBONYL]PIPERIDIN-1-YL}-6-
HETNAM   3 JR0  METHYLPYRIMIDINE-4-CARBOXAMIDE
HETNAM     SO4 SULFATE ION
FORMUL   2  JR0    C34 H39 N7 O5
FORMUL   3  SO4    2(O4 S 2-)
FORMUL   5  HOH   *13(H2 O)
HELIX    1 AA1 SER A 1480  VAL A 1483  5                                   4
HELIX    2 AA2 TYR A 1484  ARG A 1490  1                                   7
HELIX    3 AA3 SER A 1506  GLY A 1523  1                                  18
HELIX    4 AA4 SER A 1533  LEU A 1549  1                                  17
HELIX    5 AA5 THR A 1571  PHE A 1590  1                                  20
HELIX    6 AA6 GLU A 1600  LEU A 1605  1                                   6
HELIX    7 AA7 ASP A 1606  GLN A 1620  1                                  15
HELIX    8 AA8 PRO A 1626  ALA A 1646  1                                  21
HELIX    9 AA9 HIS A 1664  GLU A 1671  1                                   8
HELIX   10 AB1 PRO A 1672  VAL A 1676  5                                   5
HELIX   11 AB2 ILE A 1707  ASP A 1725  1                                  19
SHEET    1 AA1 8 ILE A1452  ASP A1453  0
SHEET    2 AA1 8 VAL A1456  ARG A1460 -1  O  VAL A1456   N  ASP A1453
SHEET    3 AA1 8 MET A1497  PHE A1500 -1  O  GLY A1499   N  ARG A1457
SHEET    4 AA1 8 VAL A1471  PHE A1474  1  N  VAL A1473   O  PHE A1500
SHEET    5 AA1 8 TYR A1527  TRP A1532  1  O  VAL A1530   N  PHE A1472
SHEET    6 AA1 8 VAL A1553  ILE A1559  1  O  ILE A1559   N  GLY A1531
SHEET    7 AA1 8 VAL A1655  MET A1659  1  O  TYR A1658   N  LEU A1558
SHEET    8 AA1 8 LEU A1690  PRO A1694  1  O  GLU A1691   N  LEU A1657
CISPEP   1 GLY A 1525    PRO A 1526          0        -5.41
CISPEP   2 GLU A 1705    PRO A 1706          0         0.56
CRYST1   66.626   66.626  129.953  90.00  90.00  90.00 P 41 21 2     8
ORIGX1      1.000000  0.000000  0.000000        0.00000
ORIGX2      0.000000  1.000000  0.000000        0.00000
ORIGX3      0.000000  0.000000  1.000000        0.00000
SCALE1      0.015009  0.000000  0.000000        0.00000
SCALE2      0.000000  0.015009  0.000000        0.00000
SCALE3      0.000000  0.000000  0.007695        0.00000
TER    2178      THR A1727
MASTER      253    0    3   11    8    0    0    6 2246    1   56   22
END